Materials Data on Li4Mn8O13F3 by Materials Project

Abstract

Li4Mn8O13F3 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO5F octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. In the second Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with twelve MnO5F octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Li–O bond distances ranging from 2.01–2.08 Å. The Li–F bond length is 1.98 Å. In the third Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with twelve MnO5F octahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of Li–O bond distances ranging from 2.03–2.08 Å. The Li–F bond length is 1.92 Å. In the fourth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with twelve MnO5F octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Li–O bond distances ranging from 2.03–2.08 Å. The Li–F bond length is 1.92 Å. There are eight inequivalent Mn+3.12+ sites. In the first Mn+3.12+ site, Mn+3.12+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.17 Å. The Mn–F bond length is 2.32 Å. In the second Mn+3.12+ site, Mn+3.12+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with six LiO3F tetrahedra and edges with six MnO5F octahedra. There is two shorter (1.96 Å) and two longer (1.97 Å) Mn–O bond length. There are one shorter (2.23 Å) and one longer (2.27 Å) Mn–F bond lengths. In the third Mn+3.12+ site, Mn+3.12+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.85–1.96 Å. The Mn–F bond length is 2.09 Å. In the fourth Mn+3.12+ site, Mn+3.12+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with six LiO4 tetrahedra and edges with six MnO5F octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.17 Å. The Mn–F bond length is 2.29 Å. In the fifth Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO4F2 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.24 Å. In the sixth Mn+3.12+ site, Mn+3.12+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO5F octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.17 Å. In the seventh Mn+3.12+ site, Mn+3.12+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There is two shorter (1.94 Å) and two longer (2.00 Å) Mn–O bond length. There are one shorter (2.22 Å) and one longer (2.24 Å) Mn–F bond lengths. In the eighth Mn+3.12+ site, Mn+3.12+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. There are one shorter (2.23 Å) and one longer (2.25 Å) Mn–F bond lengths. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.12+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.12+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the third O2- site, O2- is bonded to one Li1+ and three Mn+3.12+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.12+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.12+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.12+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.12+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three Mn+3.12+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+ and three Mn+3.12+ atoms to form a mixture of edge and corner-sharing OLiMn3 tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+ and three Mn+3.12+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+ and three Mn+3.12+ atoms to form a mixture of edge and corner-sharing OLiMn3 tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+ and three Mn+3.12+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.12+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.12+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.12+ atoms. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.12+ atoms.